General Information of the Compound
| Compound ID |
CP0478200
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3,5-di(trifluoromethyl)benzyl 3-(1H-3-indolyl)-2-[1-methylsulfanylspiro[2,3-dihydro-1H-indole-3,4'-(hexahydropyridine)]-1-ylcarboxamido]-(2S)-propanoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H32F6N4O3S
|
||||||||||||||||||
| Molecular Weight |
690.71
|
||||||||||||||||||
| Canonical SMILES |
CSN1CC2(CCN(CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccccc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H32F6N4O3S/c1-48-44-20-32(26-7-3-5-9-29(26)44)10-12-43(13-11-32)31(46)42-28(16-22-18-41-27-8-4-2-6-25(22)27)30(45)47-19-21-14-23(33(35,36)37)17-24(15-21)34(38,39)40/h2-9,14-15,17-18,28,41H,10-13,16,19-20H2,1H3,(H,42,46)/t28-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YMHCJHSBHKJKCC-NDEPHWFRSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor